In the current paper, a systematic finite element (FE) analysis of the thermo-mechanical behaviour of pharmaceutical powders during die compaction is performed using the FE solver ABAQUS. The transformation of irreversible compression work to heat during compaction is considered, so is the energy dissipated by the particle-particle friction, and die-wall friction. Die compaction with various shaped punches to produce flat-face (FF), shallow convex (SC) and standard convex (STC) tablets at different compression speeds are then analysed. Evolutions of density and temperature distributions during compaction are examined. The effect of die wall friction on thermo-mechanical behaviours is also explored. It is shown that the punch shape, the compression speed and die-wall friction significantly affect the thermo-mechanical behaviour. The maximum temperature and temperature distribution of the compressed powder changes dramatically when different shaped punches are used. The maximum temperature of the tablet upon ejection can be reduced by decreasing the die-wall friction or the compression speed. (C) 2016 Institution of Chemical Engineers. Published by Elsevier B.V. All rights reserved.